MMsINC Database Search


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MMsINC code: MMs00006518

Type: Ionized
Formula: C₈H₄O₅-2

SMILES:

Oc1cc(C(=O)[O-])c(cc1)C(=O)[O-]

InChI:

InChI=1/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8504 kcal/mol

Physical Properties
Molecular Weight: 180.115 g/mol	logS: -1.48263	SlogP: -1.8808	Reactive groups: 0

Topological Properties
Globularity: 0.0476652	Sterimol/B1: 2.73213	Sterimol/B2: 2.86012	Sterimol/B3: 2.87485
Sterimol/B4: 6.16251	Sterimol/L: 9.82836

Surface and Volume Properties
Accessible surface: 327.474	Positive charged surface: 114.11	Negative charged surface: 213.364	Volume: 143.25
Hydrophobic surface: 118.588	Hydrophilic surface: 208.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00006517
ACROSORGANICS-ZINC00226728